1-benzo[e][1,3]benzothiazol-2-yl-3-[(E)-benzylideneamino]urea

C19H14N4OS — CID 25197655

IUPAC1-benzo[e][1,3]benzothiazol-2-yl-3-[(E)-benzylideneamino]urea
SMILESO=C(N/N=C/c1ccccc1)Nc1nc2c(ccc3ccccc32)s1
InChIInChI=1S/C19H14N4OS/c24-18(23-20-12-13-6-2-1-3-7-13)22-19-21-17-15-9-5-4-8-14(15)10-11-16(17)25-19/h1-12H,(H2,21,22,23,24)/b20-12+
InChIKeyRNPOTUFSIQBARX-UDWIEESQSA-N
MW346.42 g/mol
LogP4.61
Rot. Bonds3

About 1-benzo[e][1,3]benzothiazol-2-yl-3-[(E)-benzylideneamino]urea

1-benzo[e][1,3]benzothiazol-2-yl-3-[(E)-benzylideneamino]urea (PubChem CID 25197655) has the molecular formula C19H14N4OS and a molecular weight of 346.42 g/mol. Its IUPAC name is 1-benzo[e][1,3]benzothiazol-2-yl-3-[(E)-benzylideneamino]urea.

Molecular Properties

Compound Name1-benzo[e][1,3]benzothiazol-2-yl-3-[(E)-benzylideneamino]urea
PubChem CID25197655
Molecular FormulaC19H14N4OS
Molecular Weight346.42 g/mol
Exact Mass346.09
IUPAC Name1-benzo[e][1,3]benzothiazol-2-yl-3-[(E)-benzylideneamino]urea
SMILESO=C(N/N=C/c1ccccc1)Nc1nc2c(ccc3ccccc32)s1
InChIInChI=1S/C19H14N4OS/c24-18(23-20-12-13-6-2-1-3-7-13)22-19-21-17-15-9-5-4-8-14(15)10-11-16(17)25-19/h1-12H,(H2,21,22,23,24)/b20-12+
InChIKeyRNPOTUFSIQBARX-UDWIEESQSA-N
XLogP4.61
TPSA66.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-benzo[e][1,3]benzothiazol-2-yl-3-[(E)-(4-hydroxyphenyl)methylideneamino]urea
CID 135926159
N-benzo[e][1,3]benzothiazol-2-ylbenzamide
CID 2120985
N-benzo[e][1,3]benzothiazol-2-yl-2,2-dimethylpropanamide
CID 2340220
1-benzo[e][1,3]benzothiazol-2-yl-3-[(E)-1-(4-methylphenyl)ethylideneamino]urea
CID 25197931
(E)-N-benzo[e][1,3]benzothiazol-2-yl-3-(furan-2-yl)prop-2-enamide
CID 7916610
3-(benzenesulfonyl)-N-benzo[e][1,3]benzothiazol-2-ylpropanamide
CID 7202553
N-benzo[e][1,3]benzothiazol-2-yloxane-4-carboxamide
CID 17430695
(E)-N-benzo[e][1,3]benzothiazol-2-yl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 26118277
N-benzo[e][1,3]benzothiazol-2-yl-4-oxochromene-3-carboxamide
CID 5198281
N-benzo[e][1,3]benzothiazol-2-yl-2-(4-methoxyphenyl)acetamide
CID 7742065
N-(benzylideneamino)-1-hydroxynaphthalene-2-carboxamide
CID 4115727
(3R)-3-acetamido-N-benzo[e][1,3]benzothiazol-2-yl-3-phenylpropanamide
CID 8781136

Frequently Asked Questions

What is the IUPAC name of 1-benzo[e][1,3]benzothiazol-2-yl-3-[(E)-benzylideneamino]urea?
The IUPAC name of 1-benzo[e][1,3]benzothiazol-2-yl-3-[(E)-benzylideneamino]urea (CID 25197655) is 1-benzo[e][1,3]benzothiazol-2-yl-3-[(E)-benzylideneamino]urea.
What is the SMILES notation for 1-benzo[e][1,3]benzothiazol-2-yl-3-[(E)-benzylideneamino]urea?
The canonical SMILES for 1-benzo[e][1,3]benzothiazol-2-yl-3-[(E)-benzylideneamino]urea is O=C(N/N=C/c1ccccc1)Nc1nc2c(ccc3ccccc32)s1.
What is the InChIKey of 1-benzo[e][1,3]benzothiazol-2-yl-3-[(E)-benzylideneamino]urea?
The InChIKey is RNPOTUFSIQBARX-UDWIEESQSA-N. The full InChI is InChI=1S/C19H14N4OS/c24-18(23-20-12-13-6-2-1-3-7-13)22-19-21-17-15-9-5-4-8-14(15)10-11-16(17)25-19/h1-12H,(H2,21,22,23,24)/b20-12+.
What are the key properties of 1-benzo[e][1,3]benzothiazol-2-yl-3-[(E)-benzylideneamino]urea?
1-benzo[e][1,3]benzothiazol-2-yl-3-[(E)-benzylideneamino]urea has a molecular weight of 346.42 g/mol, XLogP of 4.61, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzo[e][1,3]benzothiazol-2-yl-3-[(E)-benzylideneamino]urea is sourced from PubChem (CID 25197655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).